N-[2-[4-(7-fluoro-1-benzothiophen-3-yl)pyrimidin-2-yl]ethyl]-3,4-dimethoxybenzamide

C23H20FN3O3S — CID 90061702

IUPACN-[2-[4-(7-fluoro-1-benzothiophen-3-yl)pyrimidin-2-yl]ethyl]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)NCCc2nccc(-c3csc4c(F)cccc34)n2)cc1OC
InChIInChI=1S/C23H20FN3O3S/c1-29-19-7-6-14(12-20(19)30-2)23(28)26-11-9-21-25-10-8-18(27-21)16-13-31-22-15(16)4-3-5-17(22)24/h3-8,10,12-13H,9,11H2,1-2H3,(H,26,28)
InChIKeyPKWATEAKJZCPIS-UHFFFAOYSA-N
MW437.50 g/mol
LogP4.49
Rot. Bonds7

About N-[2-[4-(7-fluoro-1-benzothiophen-3-yl)pyrimidin-2-yl]ethyl]-3,4-dimethoxybenzamide

N-[2-[4-(7-fluoro-1-benzothiophen-3-yl)pyrimidin-2-yl]ethyl]-3,4-dimethoxybenzamide (PubChem CID 90061702) has the molecular formula C23H20FN3O3S and a molecular weight of 437.50 g/mol. Its IUPAC name is N-[2-[4-(7-fluoro-1-benzothiophen-3-yl)pyrimidin-2-yl]ethyl]-3,4-dimethoxybenzamide.

Molecular Properties

Compound NameN-[2-[4-(7-fluoro-1-benzothiophen-3-yl)pyrimidin-2-yl]ethyl]-3,4-dimethoxybenzamide
PubChem CID90061702
Molecular FormulaC23H20FN3O3S
Molecular Weight437.50 g/mol
Exact Mass437.12
IUPAC NameN-[2-[4-(7-fluoro-1-benzothiophen-3-yl)pyrimidin-2-yl]ethyl]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)NCCc2nccc(-c3csc4c(F)cccc34)n2)cc1OC
InChIInChI=1S/C23H20FN3O3S/c1-29-19-7-6-14(12-20(19)30-2)23(28)26-11-9-21-25-10-8-18(27-21)16-13-31-22-15(16)4-3-5-17(22)24/h3-8,10,12-13H,9,11H2,1-2H3,(H,26,28)
InChIKeyPKWATEAKJZCPIS-UHFFFAOYSA-N
XLogP4.49
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.50
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(7-fluoro-1-benzothiophen-3-yl)pyrimidin-2-yl]ethyl]-3,4-dimethoxybenzamide?
The IUPAC name of N-[2-[4-(7-fluoro-1-benzothiophen-3-yl)pyrimidin-2-yl]ethyl]-3,4-dimethoxybenzamide (CID 90061702) is N-[2-[4-(7-fluoro-1-benzothiophen-3-yl)pyrimidin-2-yl]ethyl]-3,4-dimethoxybenzamide.
What is the SMILES notation for N-[2-[4-(7-fluoro-1-benzothiophen-3-yl)pyrimidin-2-yl]ethyl]-3,4-dimethoxybenzamide?
The canonical SMILES for N-[2-[4-(7-fluoro-1-benzothiophen-3-yl)pyrimidin-2-yl]ethyl]-3,4-dimethoxybenzamide is COc1ccc(C(=O)NCCc2nccc(-c3csc4c(F)cccc34)n2)cc1OC.
What is the InChIKey of N-[2-[4-(7-fluoro-1-benzothiophen-3-yl)pyrimidin-2-yl]ethyl]-3,4-dimethoxybenzamide?
The InChIKey is PKWATEAKJZCPIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN3O3S/c1-29-19-7-6-14(12-20(19)30-2)23(28)26-11-9-21-25-10-8-18(27-21)16-13-31-22-15(16)4-3-5-17(22)24/h3-8,10,12-13H,9,11H2,1-2H3,(H,26,28).
What are the key properties of N-[2-[4-(7-fluoro-1-benzothiophen-3-yl)pyrimidin-2-yl]ethyl]-3,4-dimethoxybenzamide?
N-[2-[4-(7-fluoro-1-benzothiophen-3-yl)pyrimidin-2-yl]ethyl]-3,4-dimethoxybenzamide has a molecular weight of 437.50 g/mol, XLogP of 4.49, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(7-fluoro-1-benzothiophen-3-yl)pyrimidin-2-yl]ethyl]-3,4-dimethoxybenzamide is sourced from PubChem (CID 90061702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).